data_GON # _chem_comp.id GON _chem_comp.name "1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-01 _chem_comp.pdbx_modified_date 2019-02-22 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 406.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GON _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6HS4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal GON C13 C1 C 0 1 Y N N -45.902 10.666 -1.278 1.903 1.755 1.068 C13 GON 1 GON C15 C2 C 0 1 Y N N -45.857 12.611 -2.694 4.225 1.177 0.383 C15 GON 2 GON C20 C3 C 0 1 Y N N -47.853 11.431 -3.690 4.457 -1.372 0.247 C20 GON 3 GON C21 C4 C 0 1 Y N N -47.888 10.410 -4.630 3.395 -1.846 1.015 C21 GON 4 GON C22 C5 C 0 1 Y N N -48.933 9.499 -4.643 2.928 -3.131 0.824 C22 GON 5 GON C24 C6 C 0 1 Y N N -49.923 10.625 -2.774 4.566 -3.482 -0.893 C24 GON 6 GON C26 C7 C 0 1 Y N N -45.469 12.815 -0.310 2.290 0.921 -1.170 C26 GON 7 GON C28 C8 C 0 1 Y N N -45.355 12.228 0.946 0.937 1.027 -1.437 C28 GON 8 GON C02 C9 C 0 1 N N N -46.009 13.076 8.383 -6.851 -1.004 0.659 C02 GON 9 GON C04 C10 C 0 1 N N N -46.471 11.621 8.238 -5.777 -1.529 -0.258 C04 GON 10 GON C05 C11 C 0 1 N N N -45.326 10.765 7.994 -4.426 -1.492 0.463 C05 GON 11 GON C06 C12 C 0 1 N N N -44.930 10.622 6.524 -4.076 -0.043 0.807 C06 GON 12 GON C08 C13 C 0 1 N N N -45.819 9.897 4.623 -3.547 2.118 -0.151 C08 GON 13 GON C09 C14 C 0 1 N N N -45.947 10.876 3.451 -2.096 2.071 0.332 C09 GON 14 GON C11 C15 C 0 1 Y N N -45.520 10.859 1.089 0.069 1.487 -0.456 C11 GON 15 GON C12 C16 C 0 1 Y N N -45.792 10.085 -0.028 0.556 1.856 0.791 C12 GON 16 GON C14 C17 C 0 1 Y N N -45.751 12.035 -1.431 2.782 1.287 0.090 C14 GON 17 GON C18 C18 C 0 1 Y N N -46.474 13.168 -4.765 6.292 0.367 0.754 C18 GON 18 GON C19 C19 C 0 1 Y N N -46.793 12.340 -3.697 4.967 0.005 0.453 C19 GON 19 GON C23 C20 C 0 1 Y N N -49.954 9.605 -3.714 3.512 -3.947 -0.128 C23 GON 20 GON C25 C21 C 0 1 Y N N -48.875 11.537 -2.762 5.042 -2.199 -0.711 C25 GON 21 GON C29 C22 C 0 1 N N N -47.067 11.374 5.807 -5.316 0.771 -1.113 C29 GON 22 GON C30 C23 C 0 1 N N N -47.534 11.542 7.255 -5.702 -0.655 -1.513 C30 GON 23 GON N01 N1 N 0 1 N N N -44.689 13.361 8.919 -8.128 -0.941 0.234 N01 GON 24 GON N07 N2 N 0 1 N N N -46.084 10.334 5.728 -4.016 0.753 -0.426 N07 GON 25 GON N16 N3 N 0 1 Y N N -45.041 13.543 -3.167 5.083 2.207 0.630 N16 GON 26 GON N17 N4 N 0 1 Y N N -45.420 13.887 -4.429 6.354 1.667 0.858 N17 GON 27 GON O03 O1 O 0 1 N N N -46.730 13.966 8.075 -6.566 -0.638 1.780 O03 GON 28 GON O10 O2 O 0 1 N N N -45.405 10.227 2.337 -1.259 1.590 -0.722 O10 GON 29 GON O27 O3 O 0 1 N N N -45.301 14.203 -0.429 3.140 0.470 -2.128 O27 GON 30 GON H1 H1 H 0 1 N N N -46.107 10.049 -2.140 2.278 2.042 2.039 H1 GON 31 GON H2 H2 H 0 1 N N N -47.094 10.325 -5.357 2.938 -1.210 1.759 H2 GON 32 GON H3 H3 H 0 1 N N N -48.951 8.707 -5.377 2.105 -3.499 1.418 H3 GON 33 GON H4 H4 H 0 1 N N N -50.718 10.710 -2.048 5.018 -4.123 -1.635 H4 GON 34 GON H5 H5 H 0 1 N N N -45.138 12.839 1.810 0.554 0.746 -2.407 H5 GON 35 GON H6 H6 H 0 1 N N N -46.898 11.331 9.209 -6.010 -2.556 -0.542 H6 GON 36 GON H7 H7 H 0 1 N N N -45.559 9.763 8.384 -4.486 -2.079 1.380 H7 GON 37 GON H8 H8 H 0 1 N N N -44.466 11.180 8.540 -3.656 -1.909 -0.186 H8 GON 38 GON H9 H9 H 0 1 N N N -44.204 9.802 6.421 -4.840 0.369 1.467 H9 GON 39 GON H10 H10 H 0 1 N N N -44.474 11.561 6.177 -3.108 -0.011 1.307 H10 GON 40 GON H11 H11 H 0 1 N N N -46.495 9.051 4.427 -4.172 2.568 0.621 H11 GON 41 GON H12 H12 H 0 1 N N N -44.780 9.538 4.646 -3.609 2.714 -1.061 H12 GON 42 GON H13 H13 H 0 1 N N N -45.388 11.799 3.663 -1.777 3.073 0.621 H13 GON 43 GON H14 H14 H 0 1 N N N -47.005 11.120 3.272 -2.020 1.404 1.190 H14 GON 44 GON H15 H15 H 0 1 N N N -45.919 9.018 0.079 -0.123 2.223 1.547 H15 GON 45 GON H16 H16 H 0 1 N N N -46.998 13.215 -5.708 7.120 -0.316 0.879 H16 GON 46 GON H17 H17 H 0 1 N N N -50.770 8.898 -3.721 3.143 -4.951 -0.275 H17 GON 47 GON H18 H18 H 0 1 N N N -48.858 12.329 -2.028 5.865 -1.837 -1.309 H18 GON 48 GON H19 H19 H 0 1 N N N -46.628 12.319 5.454 -5.249 1.392 -2.006 H19 GON 49 GON H20 H20 H 0 1 N N N -47.928 11.111 5.175 -6.074 1.178 -0.444 H20 GON 50 GON H21 H21 H 0 1 N N N -48.125 12.467 7.317 -4.951 -1.059 -2.192 H21 GON 51 GON H22 H22 H 0 1 N N N -48.171 10.682 7.510 -6.673 -0.644 -2.008 H22 GON 52 GON H23 H23 H 0 1 N N N -44.388 14.308 9.029 -8.356 -1.234 -0.663 H23 GON 53 GON H24 H24 H 0 1 N N N -44.082 12.610 9.178 -8.820 -0.603 0.824 H24 GON 54 GON H26 H26 H 0 1 N N N -44.265 13.934 -2.672 4.853 3.149 0.646 H26 GON 55 GON H27 H27 H 0 1 N N N -45.116 14.574 0.426 3.525 1.170 -2.674 H27 GON 56 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GON C18 N17 DOUB Y N 1 GON C18 C19 SING Y N 2 GON C22 C21 DOUB Y N 3 GON C22 C23 SING Y N 4 GON C21 C20 SING Y N 5 GON N17 N16 SING Y N 6 GON C23 C24 DOUB Y N 7 GON C19 C20 SING N N 8 GON C19 C15 DOUB Y N 9 GON C20 C25 DOUB Y N 10 GON N16 C15 SING Y N 11 GON C24 C25 SING Y N 12 GON C15 C14 SING N N 13 GON C14 C13 DOUB Y N 14 GON C14 C26 SING Y N 15 GON C13 C12 SING Y N 16 GON O27 C26 SING N N 17 GON C26 C28 DOUB Y N 18 GON C12 C11 DOUB Y N 19 GON C28 C11 SING Y N 20 GON C11 O10 SING N N 21 GON O10 C09 SING N N 22 GON C09 C08 SING N N 23 GON C08 N07 SING N N 24 GON N07 C29 SING N N 25 GON N07 C06 SING N N 26 GON C29 C30 SING N N 27 GON C06 C05 SING N N 28 GON C30 C04 SING N N 29 GON C05 C04 SING N N 30 GON O03 C02 DOUB N N 31 GON C04 C02 SING N N 32 GON C02 N01 SING N N 33 GON C13 H1 SING N N 34 GON C21 H2 SING N N 35 GON C22 H3 SING N N 36 GON C24 H4 SING N N 37 GON C28 H5 SING N N 38 GON C04 H6 SING N N 39 GON C05 H7 SING N N 40 GON C05 H8 SING N N 41 GON C06 H9 SING N N 42 GON C06 H10 SING N N 43 GON C08 H11 SING N N 44 GON C08 H12 SING N N 45 GON C09 H13 SING N N 46 GON C09 H14 SING N N 47 GON C12 H15 SING N N 48 GON C18 H16 SING N N 49 GON C23 H17 SING N N 50 GON C25 H18 SING N N 51 GON C29 H19 SING N N 52 GON C29 H20 SING N N 53 GON C30 H21 SING N N 54 GON C30 H22 SING N N 55 GON N01 H23 SING N N 56 GON N01 H24 SING N N 57 GON N16 H26 SING N N 58 GON O27 H27 SING N N 59 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GON InChI InChI 1.03 "InChI=1S/C23H26N4O3/c24-23(29)17-8-10-27(11-9-17)12-13-30-18-6-7-19(21(28)14-18)22-20(15-25-26-22)16-4-2-1-3-5-16/h1-7,14-15,17,28H,8-13H2,(H2,24,29)(H,25,26)" GON InChIKey InChI 1.03 PYIQTHALSLWYHD-UHFFFAOYSA-N GON SMILES_CANONICAL CACTVS 3.385 "NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1" GON SMILES CACTVS 3.385 "NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1" GON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N" GON SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id GON _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GON "Create component" 2018-10-01 RCSB GON "Initial release" 2019-02-27 RCSB ##